CID 14639230

127958-08-1

Structural Information

Molecular Formula
C9H12N2O2
SMILES
CC1=NC=C(C(=N1)C(C)C)C(=O)O
InChI
InChI=1S/C9H12N2O2/c1-5(2)8-7(9(12)13)4-10-6(3)11-8/h4-5H,1-3H3,(H,12,13)
InChIKey
RZGODGDGIONWIW-UHFFFAOYSA-N
Compound name
2-methyl-4-propan-2-ylpyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

180.08987 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.097146 137.9
[M+Na]+ 203.079088 146.6
[M-H]- 179.082594 138.1
[M+NH4]+ 198.123693 155.0
[M+K]+ 219.053028 144.9
[M+H-H2O]+ 163.087130 131.2
[M+HCOO]- 225.088071 157.1
[M+CH3COO]- 239.103721 181.3
[M+Na-2H]- 201.064536 142.0
[M]+ 180.08932142 138.7
[M]- 180.09041858 138.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe